MMsINC Database Search


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MMsINC code: MMs01711583

Type: Neutral
Formula: C₂₀H₁₅FO₄

SMILES:

Fc1cc(ccc1)\C=C\C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O

InChI:

InChI=1/C20H15FO4/c1-13-5-7-17-15(11-20(23)25-18(17)9-13)12-24-19(22)8-6-14-3-2-4-16(21)10-14/h2-11H,12H2,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0893 kcal/mol

Physical Properties
Molecular Weight: 338.334 g/mol	logS: -6.23138	SlogP: 3.69312	Reactive groups: 0

Topological Properties
Globularity: 0.0029606	Sterimol/B1: 2.37429	Sterimol/B2: 2.51193	Sterimol/B3: 3.19739
Sterimol/B4: 6.50187	Sterimol/L: 19.8877

Surface and Volume Properties
Accessible surface: 601.256	Positive charged surface: 299.121	Negative charged surface: 302.135	Volume: 312.25
Hydrophobic surface: 494.008	Hydrophilic surface: 107.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.